HEADER UNKNOWN FUNCTION 13-MAR-08 3CJL COMPND DOMAIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM ATROSEPTICUM SCRI1043; SOURCE 3 ORGANISM_TAXID: 218491; SOURCE 4 STRAIN: SCRI 1043; SOURCE 5 ATCC: BAA-672; SOURCE 6 GENE: YP_050007.1, ECA1910; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 40 8 HET MSE A 42 8 HET MSE A 51 8 HET MSE A 61 8 HET MSE A 62 8 HET MSE A 81 8 HET MSE A 82 8 HET MSE B 1 8 HET MSE B 40 8 HET MSE B 42 8 HET MSE B 51 8 HET MSE B 61 8 HET MSE B 62 8 HET MSE B 81 8 HET MSE B 82 8 HET EDO A 88 4 SITE 1 AC1 1 LYS A 55 mGLY.A 0 -28.67 46.60 10.72 -27.67 46.61 10.79 -30.67 45.69 9.49 -30.02 44.71 9.12 -30.16 46.59 10.61-999.99-999.99-999.99 1 0 10.54-999 ?-999 ?-999 ? O2 EDO A 88 mMETA 1 -31.84 46.05 8.97 -32.24 46.83 9.45 -31.61 45.44 6.57 -31.00 46.47 6.28 -32.47 45.38 7.83 -33.79 46.08 7.52 2 0 13.21-999 ?-999 ?-999 ? O2 EDO A 88 mGLY.A 2 -31.58 44.35 5.82 -32.10 43.58 6.19 -31.53 45.19 3.53 -32.74 45.15 3.39 -30.86 44.31 4.56-999.99-999.99-999.99 1 0 13.70-999 ?-999 ?-999 ? O2 EDO A 88 mASN^A 3 -30.75 46.01 2.84 -29.80 45.99 3.15 -30.46 46.40 0.50 -29.24 46.31 0.53 -31.23 46.84 1.75 -30.96 48.32 2.04 2 0 13.80-999 ?-999 ?-999 ? O2 EDO A 88 mILE^A 4 -31.18 46.15 -0.59 -32.15 46.37 -0.49 -30.36 46.74 -2.83 -31.23 47.56 -3.10 -30.61 45.62 -1.83 -31.53 44.54 -2.45 3 0 16.41-999 ?-999 ?-999 ? O2 EDO A 88 mTYR^A 5 -29.15 46.76 -3.37 -28.55 46.03 -3.05 -28.16 47.08 -5.52 -27.69 45.95 -5.39 -28.74 47.78 -4.32 -27.66 48.72 -3.73 3 0 16.63-999 ?-999 ?-999 ? O2 EDO A 88 mGLN^A 6 -28.25 47.74 -6.68 -28.90 48.50 -6.69 -26.33 48.37 -7.95 -26.57 49.58 -7.95 -27.46 47.35 -7.84 -28.26 47.36 -9.14 2 0 19.48-999 ?-999 ?-999 ? O2 EDO A 88 mILE^A 7 -25.09 47.88 -8.04 -25.05 46.88 -8.00 -23.35 48.55 -9.58 -23.04 47.43 -10.00 -23.92 48.73 -8.18 -22.81 48.36 -7.16 3 0 18.78-999 ?-999 ?-999 ? O2 EDO A 88 mTHR^A 8 -23.17 49.65 -10.30 -23.44 50.49 -9.82 -21.42 50.55 -11.71 -21.50 51.67 -11.22 -22.63 49.63 -11.64 -23.71 50.08 -12.66 2 0 21.90-999 ?-999 ?-999 ? O2 EDO A 88 mVAL^A 9 -20.32 50.06 -12.28 -20.40 49.10 -12.56 -18.81 50.80 -13.98 -18.77 49.72 -14.55 -19.11 50.86 -12.50 -17.91 50.33 -11.68 3 0 22.72-999 ?-999 ?-999 ? C2 EDO A 88 mGLU^A 10 -18.65 51.96 -14.60 -18.79 52.77 -14.03 -17.09 52.89 -16.22 -16.99 53.96 -15.63 -18.30 52.02 -16.00 -19.48 52.49 -16.87 2 0 26.11-999 ?-999 ?-999 ? C2 EDO A 88 mGLU^A 11 -16.18 52.40 -17.05 -16.35 51.45 -17.33 -15.53 54.28 -18.43 -16.20 54.00 -19.42 -15.04 53.17 -17.52 -14.13 52.32 -18.37 2 0 28.07-999 ?-999 ?-999 ? C2 EDO A 88 mLYS.A 12 -15.16 55.53 -18.11 -14.66 55.60 -17.26 -14.77 56.62 -20.33 -15.34 57.01 -21.34 -15.50 56.67 -18.98 -15.24 58.01 -18.28 2 0 29.42-999 ?-999 ?-999 ? C2 EDO A 88 mALA.A 13 -13.55 56.11 -20.34 -13.27 55.70 -19.47 -12.21 54.80 -21.99 -12.59 53.77 -21.44 -12.69 56.17 -21.52 -11.49 57.06 -21.23 2 0 32.52-999 ?-999 ?-999 ? C2 EDO A 88 mGLU.A 14 -11.40 54.81 -23.05 -11.25 55.74 -23.41 -11.82 52.62 -24.04 -12.67 52.94 -24.85 -10.77 53.63 -23.63 -9.70 53.06 -22.68 2 0 35.08-999 ?-999 ?-999 ? C2 EDO A 88 mHIS.A 15 -11.83 51.44 -23.42 -11.16 51.38 -22.68 -14.22 50.52 -23.38 -15.12 49.87 -23.94 -12.74 50.34 -23.80 -12.20 49.01 -23.24 3 0 34.96-999 ?-999 ?-999 ? C2 EDO A 88 mGLN.A 16 -14.46 51.40 -22.40 -13.64 51.86 -22.07 -16.49 50.41 -21.31 -17.70 50.19 -21.45 -15.81 51.67 -21.87 -16.68 52.42 -22.88 2 0 32.29-999 ?-999 ?-999 ? C2 EDO A 88 mARG.A 17 -15.66 49.61 -20.63 -14.71 49.93 -20.61 -16.93 48.74 -18.77 -16.81 49.80 -18.19 -16.09 48.40 -19.98 -14.89 47.57 -19.54 2 0 30.89-999 ?-999 ?-999 ? C2 EDO A 88 mTHR^A 18 -17.80 47.81 -18.40 -17.75 46.97 -18.95 -18.77 46.76 -16.43 -18.46 45.65 -16.86 -18.73 47.99 -17.30 -20.14 48.21 -17.83 2 0 28.01-999 ?-999 ?-999 ? O2 EDO A 88 mLEU^A 19 -19.17 46.97 -15.19 -19.25 47.93 -14.92 -20.69 46.28 -13.53 -20.90 47.46 -13.26 -19.46 45.88 -14.30 -18.28 45.53 -13.40 3 0 25.58-999 ?-999 ?-999 ? O2 EDO A 88 mSER^A 20 -21.53 45.29 -13.26 -21.23 44.40 -13.62 -23.00 44.28 -11.62 -22.92 43.13 -12.09 -22.75 45.49 -12.51 -23.93 45.71 -13.44 2 0 23.84-999 ?-999 ?-999 ? O2 EDO A 88 mPHE^A 21 -23.29 44.54 -10.35 -23.28 45.52 -10.12 -24.60 43.93 -8.36 -24.74 45.12 -8.07 -23.59 43.49 -9.40 -22.30 42.98 -8.73 3 0 21.85-999 ?-999 ?-999 ? O2 EDO A 88 mGLU^A 22 -25.33 42.96 -7.83 -25.17 42.06 -8.22 -25.56 43.13 -5.46 -24.68 42.29 -5.29 -26.30 43.23 -6.78 -27.43 42.24 -6.77 2 0 20.05-999 ?-999 ?-999 ? O2 EDO A 88 mPHE^A 23 -25.92 44.00 -4.54 -26.61 44.67 -4.81 -26.24 44.42 -2.14 -27.00 45.35 -2.32 -25.31 43.95 -3.23 -24.01 44.73 -3.24 3 0 16.59-999 ?-999 ?-999 ? O2 EDO A 88 mSER^A 24 -26.18 43.73 -1.00 -25.49 43.01 -1.00 -26.24 44.65 1.25 -25.16 44.17 1.54 -27.05 44.01 0.12 -27.69 42.69 0.60 2 0 14.51-999 ?-999 ?-999 ? O2 EDO A 88 mLEU^A 25 -26.74 45.74 1.83 -27.58 46.07 1.40 -27.14 46.38 4.10 -28.33 46.53 3.86 -26.12 46.39 2.99 -25.73 47.85 2.71 3 0 10.71-999 ?-999 ?-999 ? O2 EDO A 88 mHIS.A 26 -26.65 46.27 5.33 -25.66 46.18 5.36 -27.69 47.65 7.16 -27.98 47.76 8.34 -27.50 46.28 6.52 -26.98 45.25 7.49 3 0 9.61-999 ?-999 ?-999 ? O2 EDO A 88 mASP.A 27 -27.52 48.68 6.34 -27.10 48.43 5.47 -28.61 50.61 5.45 -28.44 50.11 4.34 -27.89 50.04 6.67 -26.65 50.87 6.95 2 0 7.31-999 ?-999 ?-999 ? O2 EDO A 88 mASP~A 28 -29.44 51.62 5.68 -29.57 51.82 6.65 -29.03 53.36 4.15 -28.82 54.38 4.79 -30.09 52.37 4.63 -31.33 53.08 5.19 2 0 9.37-999 ?-999 ?-999 ? O2 EDO A 88 mLEU~A 29 -28.37 53.05 3.03 -28.71 52.22 2.59 -27.63 55.29 2.20 -26.93 56.22 2.58 -27.25 53.84 2.52 -26.64 53.17 1.28 3 0 8.79-999 ?-999 ?-999 ? O2 EDO A 88 mPHE~A 30 -28.75 55.47 1.51 -29.22 54.63 1.26 -29.58 57.63 2.41 -29.33 58.82 2.43 -29.23 56.81 1.17 -30.39 56.75 0.17 3 0 11.46-999 ?-999 ?-999 ? O2 EDO A 88 mLYS~A 31 -30.13 57.00 3.45 -30.33 56.03 3.29 -29.09 58.07 5.45 -28.96 59.17 5.98 -30.40 57.71 4.72 -31.33 56.88 5.63 2 0 10.18-999 ?-999 ?-999 ? C1 EDO A 88 mLEU~A 32 -28.12 57.16 5.42 -28.39 56.31 4.97 -26.06 58.57 5.28 -25.43 59.42 5.93 -26.78 57.39 5.99 -25.94 56.10 5.93 3 0 6.52-999 ?-999 ?-999 ? C1 EDO A 88 mLEU~A 33 -26.19 58.63 3.95 -26.70 57.87 3.55 -26.22 61.11 3.50 -25.49 62.10 3.58 -25.61 59.73 3.16 -25.67 59.45 1.65 3 0 8.71-999 ?-999 ?-999 ? O1 EDO A 88 mGLU~A 34 -27.53 61.18 3.69 -28.02 60.33 3.50 -27.68 62.83 5.54 -27.39 64.00 5.78 -28.19 62.41 4.15 -29.72 62.24 4.25 2 0 10.73-999 ?-999 ?-999 ? C1 EDO A 88 mLYS~A 35 -27.60 61.85 6.43 -27.87 60.96 6.06 -25.73 62.59 7.96 -25.53 63.58 8.67 -27.16 62.03 7.83 -27.30 60.69 8.56 2 0 8.21-999 ?-999 ?-999 ? O1 EDO A 88 mVAL~A 36 -24.76 61.98 7.28 -25.08 61.21 6.73 -23.03 63.62 6.46 -21.94 64.18 6.57 -23.35 62.42 7.35 -22.35 61.30 7.01 3 0 6.42-999 ?-999 ?-999 ? O1 EDO A 88 mASP~A 37 -23.95 63.99 5.57 -24.76 63.39 5.58 -23.39 66.40 5.43 -24.14 66.89 6.27 -23.81 65.14 4.66 -25.14 65.39 3.92 2 0 10.08-999 ?-999 ?-999 ? O1 EDO A 88 mGLY.A 38 -22.17 66.88 5.16 -21.68 66.36 4.46 -21.10 67.86 7.24 -20.76 68.84 7.90 -21.62 68.05 5.82-999.99-999.99-999.99 1 0 11.75-999 ?-999 ?-999 ? O1 EDO A 88 mLYS.A 39 -21.04 66.62 7.72 -21.37 65.93 7.08 -19.10 65.79 9.10 -18.50 65.72 10.17 -20.54 66.31 9.07 -21.42 65.24 9.76 2 0 9.26-999 ?-999 ?-999 ? O1 EDO A 88 mMETA 40 -18.55 65.44 7.94 -19.09 65.68 7.13 -16.03 65.67 7.74 -14.90 65.18 7.82 -17.24 64.76 7.90 -17.25 63.66 6.81 2 0 8.78-999 ?-999 ?-999 ? O1 EDO A 88 mASP.A 41 -16.25 66.97 7.53 -17.22 67.21 7.53 -14.41 67.62 6.01 -13.18 67.65 5.94 -15.16 67.94 7.33 -14.25 67.95 8.57 2 0 12.58-999 ?-999 ?-999 ? O1 EDO A 88 mMETA 42 -15.20 67.29 4.99 -16.17 67.28 5.25 -15.79 67.54 2.69 -16.85 67.98 3.13 -14.75 66.98 3.63 -14.69 65.46 3.40 2 0 13.31-999 ?-999 ?-999 ? O1 EDO A 88 mTHR~A 43 -15.50 67.50 1.40 -14.60 67.11 1.19 -17.53 66.95 0.21 -17.32 65.80 0.58 -16.43 67.99 0.38 -15.72 68.24 -0.96 2 0 15.25-999 ?-999 ?-999 ? O1 EDO A 88 mPRO~A 44 -18.72 67.33 -0.32 -18.79 68.31 -0.51 -19.44 65.19 -1.50 -20.01 64.11 -1.36 -19.80 66.35 -0.57 -20.91 67.20 -1.22 3 0 14.13-999 ?-999 ?-999 ? O1 EDO A 88 mGLU~A 45 -18.54 65.42 -2.46 -18.22 66.36 -2.50 -17.26 63.33 -2.60 -17.47 62.12 -2.74 -18.08 64.36 -3.37 -17.24 64.95 -4.52 2 0 15.53-999 ?-999 ?-999 ? O1 EDO A 88 mGLN~A 46 -16.33 63.83 -1.79 -16.27 64.83 -1.82 -16.28 62.22 0.10 -16.02 61.04 0.31 -15.48 63.00 -0.95 -14.44 63.87 -0.23 2 0 13.63-999 ?-999 ?-999 ? O1 EDO A 88 mTHR~A 47 -17.24 62.89 0.74 -17.31 63.85 0.45 -18.90 61.12 1.17 -18.96 60.07 1.78 -18.11 62.28 1.75 -19.06 63.34 2.40 2 0 10.20-999 ?-999 ?-999 ? O1 EDO A 88 mGLN~A 48 -19.44 61.32 -0.02 -19.24 62.23 -0.39 -19.42 59.10 -1.17 -19.83 57.97 -0.94 -20.24 60.32 -0.73 -20.85 61.03 -1.95 2 0 11.28-999 ?-999 ?-999 ? O1 EDO A 88 mALA~A 49 -18.27 59.33 -1.81 -18.11 60.30 -1.97 -16.81 57.41 -1.06 -16.78 56.20 -1.08 -17.36 58.24 -2.24 -16.18 58.83 -3.07 2 0 12.87-999 ?-999 ?-999 ? O1 EDO A 88 mPHE~A 50 -16.38 58.11 -0.03 -16.46 59.10 -0.17 -16.87 56.62 1.87 -16.55 55.49 2.22 -15.85 57.52 1.19 -15.31 58.65 2.10 3 0 10.25-999 ?-999 ?-999 ? O1 EDO A 88 mMETA 51 -18.09 57.12 2.02 -18.20 58.04 1.65 -19.64 55.18 1.86 -19.86 54.11 2.40 -19.17 56.37 2.68 -20.32 57.30 3.01 2 0 7.62-999 ?-999 ?-999 ? C2 EDO A 88 mVAL~A 52 -19.76 55.34 0.54 -19.58 56.28 0.23 -19.07 53.14 -0.30 -19.38 51.95 -0.14 -20.13 54.22 -0.34 -20.36 54.69 -1.80 3 0 10.21-999 ?-999 ?-999 ? C2 EDO A 88 mGLY~A 53 -17.81 53.55 -0.43 -17.71 54.54 -0.52 -16.55 51.85 0.85 -16.41 50.63 0.82 -16.69 52.63 -0.43-999.99-999.99-999.99 1 0 11.45-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~A 54 -16.61 52.56 1.97 -16.70 53.54 1.80 -17.68 50.94 3.63 -17.42 49.89 4.23 -16.56 51.97 3.32 -16.63 53.10 4.34 3 0 8.54-999 ?-999 ?-999 ? C2 EDO A 88 mLYS~A 55 -18.93 51.26 3.27 -19.02 52.18 2.87 -19.94 49.12 2.55 -20.27 48.02 2.97 -20.05 50.35 3.45 -21.40 51.04 3.21 2 0 -7.63-999 ?-999 ?-999 ? O2 EDO A 88s mLEU~A 56 -19.46 49.29 1.32 -19.28 50.24 1.07 -18.18 47.21 0.97 -18.46 46.04 1.14 -19.24 48.15 0.42 -18.85 48.59 -1.00 3 0 11.42-999 ?-999 ?-999 ? O2 EDO A 88 mPHE~A 57 -16.99 47.72 1.27 -16.89 48.70 1.16 -16.15 46.33 3.17 -15.85 45.18 3.46 -15.92 46.81 1.74 -14.50 47.31 1.37 3 0 12.50-999 ?-999 ?-999 ? O2 EDO A 88 mGLY~A 58 -16.77 47.15 4.01 -16.99 48.04 3.62 -18.13 45.67 5.52 -17.98 44.80 6.38 -17.11 46.78 5.39-999.99-999.99-999.99 1 0 9.83-999 ?-999 ?-999 ? O2 EDO A 88 mGLU~A 59 -19.16 45.71 4.69 -19.20 46.55 4.15 -19.48 43.28 4.18 -19.80 42.24 4.75 -20.13 44.62 4.57 -21.21 45.01 3.56 2 0 10.78-999 ?-999 ?-999 ? O2 EDO A 88 mVAL~A 60 -18.56 43.29 3.22 -18.39 44.19 2.82 -17.06 41.43 3.96 -17.06 40.21 4.17 -17.87 42.04 2.81 -16.97 42.24 1.57 3 0 14.39-999 ?-999 ?-999 ? O2 EDO A 88 mMETA 61 -16.36 42.27 4.69 -16.39 43.22 4.37 -16.55 41.28 6.96 -16.19 40.30 7.61 -15.62 41.83 5.86 -14.75 42.96 6.39 2 0 14.28-999 ?-999 ?-999 ? O2 EDO A 88 mMETA 62 -17.73 41.87 7.15 -17.85 42.71 6.62 -19.14 39.90 7.65 -19.30 39.03 8.48 -18.74 41.31 8.08 -20.05 42.13 8.10 2 0 13.07-999 ?-999 ?-999 ? O2 EDO A 88 mGLN~A 63 -19.31 39.71 6.34 -19.18 40.53 5.79 -18.52 37.38 5.84 -18.77 36.19 5.88 -19.67 38.39 5.79 -20.15 38.55 4.36 2 0 16.10-999 ?-999 ?-999 ? O2 EDO A 88 mGLN~A 64 -17.28 37.87 5.82 -17.26 38.87 5.83 -15.23 37.25 7.04 -14.01 37.29 6.95 -16.08 37.02 5.79 -15.29 37.35 4.51 2 0 18.32-999 ?-999 ?-999 ? O2 EDO A 88 mARG.A 65 -15.89 37.34 8.20 -16.87 37.20 8.09 -14.08 36.69 9.85 -13.08 37.14 10.39 -15.25 37.63 9.50 -16.31 37.59 10.63 2 0 17.63-999 ?-999 ?-999 ? O2 EDO A 88 mLYS.A 66 -14.25 35.41 9.54 -15.11 35.24 9.08 -12.06 34.27 8.88 -11.09 33.56 9.15 -13.26 34.35 9.85 -13.96 32.98 9.89 2 0 21.44-999 ?-999 ?-999 ? O2 EDO A 88 mHIS~A 67 -12.15 34.99 7.78 -13.02 35.46 7.68 -9.82 35.69 7.46 -9.91 36.74 8.07 -11.07 35.08 6.79 -11.55 35.98 5.64 3 0 22.05-999 ?-999 ?-999 ? O2 EDO A 88 mPRO~A 68 -8.65 35.01 7.40 -8.69 34.11 6.97 -7.03 36.98 7.30 -6.34 37.78 7.94 -7.44 35.64 7.97 -6.37 34.55 7.82 3 0 23.56-999 ?-999 ?-999 ? O2 EDO A 88 mLEU~A 69 -7.44 37.23 6.06 -7.79 36.43 5.58 -7.95 39.68 6.43 -7.47 40.81 6.44 -7.37 38.60 5.47 -8.14 38.71 4.11 3 0 21.79-999 ?-999 ?-999 ? O2 EDO A 88 mPHE~A 70 -8.98 39.31 7.23 -9.14 38.33 7.24 -9.83 40.11 9.52 -10.19 41.07 10.20 -9.79 40.26 8.01 -11.24 40.19 7.53 3 0 18.56-999 ?-999 ?-999 ? O2 EDO A 88 mLYS~A 71 -9.56 38.92 10.05 -9.37 38.19 9.39 -8.63 39.70 12.24 -9.03 40.32 13.22 -9.57 38.72 11.51 -9.19 37.29 11.90 2 0 19.83-999 ?-999 ?-999 ? O2 EDO A 88 mGLU~A 72 -7.41 39.83 11.74 -7.24 39.27 10.93 -6.71 42.23 12.12 -6.21 43.07 12.89 -6.41 40.73 12.34 -5.01 40.40 11.80 2 0 20.70-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~A 73 -7.48 42.56 11.09 -7.78 41.76 10.56 -9.19 44.38 11.40 -9.55 45.56 11.38 -7.86 43.95 10.75 -7.98 44.06 9.23 3 0 17.36-999 ?-999 ?-999 ? C2 EDO A 88 mSER~A 74 -9.93 43.42 11.96 -9.51 42.51 11.95 -11.15 44.68 13.72 -12.05 45.49 13.89 -11.23 43.70 12.54 -11.92 42.40 12.99 2 0 15.27-999 ?-999 ?-999 ? O2 EDO A 88 mALA~A 75 -10.06 44.62 14.49 -9.40 43.92 14.21 -9.66 46.96 15.20 -10.48 47.81 15.56 -9.87 45.50 15.63 -8.71 45.02 16.53 2 0 15.91-999 ?-999 ?-999 ? C2 EDO A 88 mPRO~A 76 -8.58 47.26 14.44 -7.96 46.51 14.22 -9.55 49.20 13.12 -9.82 50.40 13.17 -8.40 48.65 13.99 -7.07 48.62 13.24 3 0 14.98-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~A 77 -10.23 48.34 12.39 -9.89 47.40 12.44 -12.56 49.16 12.44 -13.21 50.17 12.17 -11.35 48.74 11.58 -11.78 47.64 10.60 3 0 11.86-999 ?-999 ?-999 ? C2 EDO A 88 mARG~A 78 -12.87 48.37 13.46 -12.33 47.53 13.50 -13.58 50.04 15.14 -14.47 50.84 15.35 -13.90 48.72 14.42 -14.08 47.60 15.44 2 0 10.70-999 ?-999 ?-999 ? C2 EDO A 88 mALA~A 79 -12.32 50.25 15.51 -11.70 49.49 15.31 -12.08 52.69 15.23 -12.48 53.77 15.67 -11.90 51.49 16.17 -10.44 51.38 16.64 2 0 11.92-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~A 80 -11.78 52.49 13.95 -11.42 51.58 13.76 -13.48 53.83 12.80 -13.88 55.00 12.76 -11.98 53.51 12.94 -11.39 53.03 11.61 3 0 10.03-999 ?-999 ?-999 ? C2 EDO A 88 mMETA 81 -14.31 52.79 12.75 -13.85 51.90 12.79 -16.32 53.69 13.86 -17.19 54.53 13.70 -15.76 52.96 12.66 -16.47 51.62 12.53 2 0 6.60-999 ?-999 ?-999 ? C2 EDO A 88 mMETA 82 -15.83 53.36 15.05 -15.14 52.64 15.04 -15.93 55.51 16.29 -16.73 56.32 16.73 -16.30 54.03 16.27 -15.76 53.35 17.52 2 0 8.30-999 ?-999 ?-999 ? C2 EDO A 88 mASN~A 83 -14.74 55.85 15.82 -14.16 55.09 15.55 -15.19 58.03 14.68 -15.53 59.18 14.93 -14.34 57.26 15.71 -12.86 57.40 15.39 2 0 8.71-999 ?-999 ?-999 ? O1 EDO A 88 mLEU~A 84 -15.51 57.40 13.55 -15.11 56.48 13.45 -17.80 58.27 13.08 -18.43 59.27 12.72 -16.39 58.03 12.55 -16.49 57.21 11.25 3 0 5.29-999 ?-999 ?-999 ? O1 EDO A 88 mLYS~A 85 -18.32 57.35 13.90 -17.70 56.59 14.08 -19.76 58.56 15.57 -20.85 59.06 15.83 -19.67 57.49 14.47 -20.19 56.15 14.98 2 0 4.62-999 ?-999 ?-999 ? O1 EDO A 88 mLYS~A 86 -18.64 58.90 16.19 -17.84 58.35 15.95 -18.84 61.37 16.47 -19.24 62.33 17.15 -18.60 60.01 17.15 -17.28 60.01 17.95 2 0 8.02-999 ?-999 ?-999 ? O1 EDO A 88 mGLN.A 87 -18.64 61.44 15.15 -18.31 60.59 14.75 -20.36 63.01 14.28 -20.73 64.19 14.19 -18.87 62.67 14.37 -18.27 62.57 12.95 2 0 7.35-999 ?-999 ?-999 ? O1 EDO A 88 mMETB 1 -3.30 60.11 -17.20 -3.23 59.75 -18.13 -4.51 59.90 -15.04 -5.49 60.47 -14.56 -3.40 60.66 -15.82 -3.66 62.17 -15.89 2 0 31.47-999 ?-999 ?-999 ? O1 EDO A 88 mGLY.B 2 -4.34 58.58 -14.94 -3.53 58.23 -15.40 -6.62 57.49 -14.95 -6.97 58.15 -15.93 -5.30 57.74 -14.23-999.99-999.99-999.99 1 0 28.91-999 ?-999 ?-999 ? O1 EDO A 88 mASN^B 3 -7.36 56.54 -14.40 -7.01 56.22 -13.52 -9.80 56.57 -14.37 -9.94 56.52 -13.16 -8.56 56.01 -15.00 -8.54 54.49 -14.85 2 0 27.95-999 ?-999 ?-999 ? C2 EDO A 88 mILE^B 4 -10.72 57.09 -15.19 -10.49 57.03 -16.16 -13.07 56.68 -14.85 -13.19 56.01 -15.90 -11.94 57.68 -14.68 -12.27 59.04 -15.35 3 0 26.34-999 ?-999 ?-999 ? O1 EDO A 88 mTYR^B 5 -13.86 56.58 -13.79 -13.61 57.20 -13.05 -16.22 56.39 -13.23 -16.13 57.36 -12.50 -14.99 55.66 -13.69 -14.71 54.55 -12.68 3 0 24.35-999 ?-999 ?-999 ? C2 EDO A 88 mGLN^B 6 -17.36 55.89 -13.65 -17.29 55.19 -14.36 -19.23 55.19 -12.33 -19.36 54.08 -12.85 -18.62 56.34 -13.11 -19.57 56.80 -14.21 2 0 23.11-999 ?-999 ?-999 ? C2 EDO A 88 mILE^B 7 -19.63 55.47 -11.09 -19.43 56.40 -10.80 -21.73 54.94 -10.05 -21.97 56.13 -9.84 -20.30 54.49 -10.25 -19.57 54.23 -8.90 3 0 20.06-999 ?-999 ?-999 ? C2 EDO A 88 mTHR^B 8 -22.67 54.01 -10.21 -22.30 53.13 -10.52 -24.55 53.25 -8.88 -24.14 52.09 -8.91 -24.11 54.23 -9.95 -24.97 54.08 -11.26 2 0 19.90-999 ?-999 ?-999 ? O2 EDO A 88 mVAL^B 9 -25.31 53.73 -7.90 -25.44 54.72 -7.93 -27.38 53.10 -6.96 -27.83 54.23 -6.85 -25.88 52.88 -6.87 -25.41 53.24 -5.45 3 0 17.11-999 ?-999 ?-999 ? O2 EDO A 88 mGLU^B 10 -28.15 52.03 -7.17 -27.64 51.17 -7.27 -30.26 51.22 -6.23 -29.88 50.06 -6.11 -29.60 52.14 -7.24 -30.13 51.94 -8.68 2 0 18.61-999 ?-999 ?-999 ? O2 EDO A 88 mGLU^B 11 -31.17 51.78 -5.45 -31.25 52.78 -5.54 -32.92 50.18 -5.37 -33.58 50.72 -6.25 -31.99 51.02 -4.53 -32.92 51.91 -3.71 2 0 17.49-999 ?-999 ?-999 ? O2 EDO A 88 mLYS.B 12 -33.02 48.89 -5.08 -32.43 48.58 -4.33 -35.38 48.13 -5.33 -36.30 47.97 -6.13 -33.93 48.03 -5.83 -33.44 46.60 -5.83 2 0 20.27-999 ?-999 ?-999 ? O2 EDO A 88 mALA.B 13 -35.57 48.41 -4.05 -34.73 48.54 -3.52 -37.20 49.97 -3.15 -36.52 50.87 -3.66 -36.90 48.51 -3.47 -36.97 47.66 -2.20 2 0 20.35-999 ?-999 ?-999 ? O2 EDO A 88 mGLU.B 14 -38.24 50.20 -2.34 -38.80 49.39 -2.18 -38.86 52.55 -2.83 -39.63 52.26 -3.75 -38.52 51.51 -1.76 -37.32 51.95 -0.89 2 0 19.97-999 ?-999 ?-999 ? O2 EDO A 88 mHIS.B 15 -38.28 53.75 -2.71 -37.73 53.86 -1.89 -37.46 54.68 -4.87 -37.40 55.59 -5.71 -38.45 54.81 -3.70 -38.29 56.19 -3.04 3 0 21.02-999 ?-999 ?-999 ? O2 EDO A 88 mGLN.B 16 -36.71 53.58 -4.93 -36.86 52.95 -4.16 -34.88 54.54 -6.28 -34.78 55.00 -7.40 -35.75 53.32 -6.00 -36.45 52.83 -7.27 2 0 20.72-999 ?-999 ?-999 ? O2 EDO A 88 mARG.B 17 -34.29 55.07 -5.22 -34.49 54.61 -4.35 -32.15 55.79 -5.98 -31.80 54.61 -5.90 -33.43 56.24 -5.31 -33.15 56.82 -3.93 2 0 18.91-999 ?-999 ?-999 ? O2 EDO A 88 mTHR^B 18 -31.50 56.73 -6.67 -31.96 57.62 -6.65 -29.23 57.57 -7.04 -29.60 58.72 -6.77 -30.25 56.49 -7.39 -30.47 56.51 -8.92 2 0 19.14-999 ?-999 ?-999 ? O2 EDO A 88 mLEU^B 19 -27.95 57.20 -7.04 -27.81 56.22 -7.12 -25.83 57.72 -7.95 -25.73 56.54 -8.27 -26.87 58.17 -6.94 -26.30 58.32 -5.53 3 0 17.91-999 ?-999 ?-999 ? C2 EDO A 88 mSER^B 20 -25.09 58.68 -8.47 -25.29 59.59 -8.10 -23.00 59.48 -9.30 -23.29 60.65 -9.08 -24.09 58.44 -9.47 -24.71 58.59 -10.86 2 0 19.78-999 ?-999 ?-999 ? C2 EDO A 88 mPHE^B 21 -21.76 59.05 -9.39 -21.66 58.06 -9.49 -19.44 59.35 -10.03 -19.40 58.14 -10.34 -20.65 59.97 -9.35 -20.34 60.42 -7.90 3 0 19.61-999 ?-999 ?-999 ? O1 EDO A 88 mGLU^B 22 -18.46 60.21 -10.28 -18.65 61.15 -10.00 -16.09 59.79 -9.90 -16.09 60.55 -8.93 -17.23 59.80 -10.89 -16.87 60.72 -12.03 2 0 21.45-999 ?-999 ?-999 ? O1 EDO A 88 mPHE^B 23 -15.13 58.92 -10.16 -15.33 58.30 -10.91 -12.78 58.44 -10.37 -13.04 57.90 -11.44 -13.88 58.88 -9.41 -13.98 57.96 -8.18 3 0 20.79-999 ?-999 ?-999 ? O1 EDO A 88 mSER^B 24 -11.56 58.71 -9.95 -11.52 59.10 -9.03 -9.43 57.64 -9.90 -9.23 57.94 -8.73 -10.38 58.47 -10.73 -9.70 59.79 -11.08 2 0 23.37-999 ?-999 ?-999 ? O1 EDO A 88 mLEU^B 25 -8.85 56.62 -10.52 -9.16 56.50 -11.47 -6.61 55.77 -10.73 -6.64 55.95 -11.94 -7.88 55.75 -9.89 -8.40 54.30 -9.81 3 0 23.90-999 ?-999 ?-999 ? O1 EDO A 88 mHIS.B 26 -5.49 55.56 -10.06 -5.58 55.56 -9.07 -4.25 53.99 -11.46 -3.86 53.89 -12.63 -4.26 55.36 -10.76 -3.08 55.46 -9.82 3 0 26.76-999 ?-999 ?-999 ? O1 EDO A 88 mASP.B 27 -4.70 52.96 -10.74 -5.02 53.20 -9.83 -5.92 51.35 -12.14 -6.92 52.03 -12.02 -4.71 51.60 -11.26 -4.76 50.56 -10.13 2 0 27.05-999 ?-999 ?-999 ? C2 EDO A 88 mASP~B 28 -5.78 50.35 -13.00 -4.86 49.96 -13.01 -7.71 48.94 -12.98 -7.30 47.84 -12.65 -6.84 49.86 -13.86 -6.22 49.12 -15.05 2 0 28.19-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~B 29 -8.88 49.43 -12.59 -9.06 50.35 -12.93 -10.26 47.33 -12.30 -10.40 46.37 -11.55 -9.82 48.69 -11.73 -11.06 49.55 -11.46 3 0 25.17-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~B 30 -10.46 47.26 -13.61 -10.24 48.10 -14.10 -9.88 44.97 -14.37 -10.14 43.79 -14.13 -10.96 46.04 -14.27 -11.55 46.40 -15.64 3 0 27.63-999 ?-999 ?-999 ? C2 EDO A 88 mLYS~B 31 -8.66 45.38 -14.72 -8.62 46.34 -15.00 -7.23 43.96 -13.29 -6.88 42.81 -13.11 -7.49 44.50 -14.70 -6.26 45.23 -15.23 2 0 29.97-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~B 32 -7.44 44.81 -12.29 -7.72 45.73 -12.57 -8.28 43.36 -10.48 -7.91 42.38 -9.84 -7.26 44.43 -10.90 -7.39 45.67 -10.00 3 0 27.10-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~B 33 -9.55 43.56 -10.83 -9.71 44.44 -11.29 -10.31 41.24 -11.19 -10.57 40.21 -10.57 -10.61 42.60 -10.56 -11.97 43.09 -11.07 3 0 26.04-999 ?-999 ?-999 ? C2 EDO A 88 mGLU~B 34 -9.79 41.26 -12.42 -9.70 42.18 -12.82 -8.32 39.27 -12.37 -8.41 38.06 -12.26 -9.39 40.04 -13.13 -8.89 40.36 -14.54 2 0 29.75-999 ?-999 ?-999 ? C2 EDO A 88 mLYS~B 35 -7.32 39.99 -11.84 -7.40 40.97 -11.99 -6.70 38.66 -9.84 -6.32 37.52 -9.60 -6.22 39.35 -11.11 -5.11 40.36 -10.77 2 0 30.07-999 ?-999 ?-999 ? C2 EDO A 88 mVAL~B 36 -7.53 39.33 -9.05 -7.76 40.24 -9.40 -9.30 37.89 -7.96 -9.82 37.37 -6.97 -8.04 38.77 -7.79 -8.34 39.87 -6.74 3 0 27.25-999 ?-999 ?-999 ? O2 EDO A 88 mASP~B 37 -9.79 37.76 -9.19 -9.29 38.28 -9.88 -10.82 35.53 -8.92 -9.85 34.82 -9.24 -10.96 36.93 -9.49 -11.14 36.80 -11.01 2 0 28.08-999 ?-999 ?-999 ? O2 EDO A 88 mGLY.B 38 -11.77 35.14 -8.06 -12.45 35.85 -7.87 -10.52 33.33 -6.83 -10.27 32.13 -6.77 -11.81 33.81 -7.47-999.99-999.99-999.99 1 0 28.46-999 ?-999 ?-999 ? O2 EDO A 88 mLYS.B 39 -9.70 34.27 -6.38 -10.02 35.20 -6.54 -8.40 34.72 -4.39 -7.34 35.22 -3.99 -8.44 33.96 -5.71 -7.24 34.32 -6.61 2 0 28.80-999 ?-999 ?-999 ? O2 EDO A 88 mMETB 40 -9.56 34.84 -3.74 -10.35 34.50 -4.26 -10.54 34.58 -1.41 -10.69 34.98 -0.25 -9.68 35.41 -2.39 -10.24 36.84 -2.47 2 0 25.46-999 ?-999 ?-999 ? O2 EDO A 88 mASP.B 41 -11.05 33.43 -1.86 -10.71 33.19 -2.77 -13.37 33.28 -0.88 -14.09 32.94 0.06 -12.01 32.60 -1.11 -11.41 32.09 0.21 2 0 25.99-999 ?-999 ?-999 ? O2 EDO A 88 mMETB 42 -13.73 34.21 -1.77 -13.07 34.33 -2.50 -15.86 34.68 -2.87 -15.37 34.17 -3.86 -14.98 34.99 -1.68 -14.67 36.47 -1.75 2 0 23.24-999 ?-999 ?-999 ? O2 EDO A 88 mTHR~B 43 -17.14 35.05 -2.80 -17.42 35.41 -1.91 -17.73 36.07 -4.92 -17.09 37.06 -4.53 -18.03 34.92 -3.95 -19.51 34.97 -3.54 2 0 23.74-999 ?-999 ?-999 ? O2 EDO A 88 mPRO~B 44 -18.15 35.95 -6.20 -18.61 35.09 -6.42 -18.47 38.42 -6.76 -17.79 39.42 -6.93 -17.93 37.04 -7.18 -18.67 36.53 -8.43 3 0 24.27-999 ?-999 ?-999 ? O2 EDO A 88 mGLU~B 45 -19.66 38.44 -6.16 -20.07 37.54 -6.07 -19.50 40.32 -4.53 -19.40 41.53 -4.45 -20.29 39.68 -5.69 -21.73 39.42 -5.24 2 0 21.06-999 ?-999 ?-999 ? O2 EDO A 88 mGLN~B 46 -18.97 39.48 -3.64 -19.19 38.52 -3.80 -16.82 40.52 -3.05 -16.43 41.61 -2.65 -18.13 39.94 -2.52 -17.82 38.80 -1.57 2 0 19.03-999 ?-999 ?-999 ? O2 EDO A 88 mTHR~B 47 -16.16 39.81 -3.95 -16.59 38.93 -4.17 -15.06 41.63 -5.21 -14.22 42.52 -5.02 -14.91 40.27 -4.55 -14.41 39.28 -5.59 2 0 21.11-999 ?-999 ?-999 ? O2 EDO A 88 mGLN~B 48 -16.15 41.79 -5.96 -16.74 40.99 -6.00 -16.74 44.17 -5.69 -16.19 45.26 -5.81 -16.43 43.04 -6.67 -17.55 42.83 -7.69 2 0 20.58-999 ?-999 ?-999 ? O2 EDO A 88 mALA~B 49 -17.61 43.89 -4.71 -17.99 42.96 -4.73 -16.74 45.28 -2.91 -16.51 46.46 -2.66 -17.98 44.88 -3.70 -19.05 44.33 -2.76 2 0 16.80-999 ?-999 ?-999 ? O2 EDO A 88 mPHE~B 50 -15.94 44.28 -2.55 -16.26 43.38 -2.83 -13.69 45.36 -2.53 -13.21 46.33 -1.97 -14.70 44.48 -1.80 -14.06 43.14 -1.45 3 0 16.77-999 ?-999 ?-999 ? O2 EDO A 88 mMETB 51 -13.38 45.02 -3.78 -13.87 44.22 -4.12 -12.86 47.17 -4.91 -12.12 48.14 -4.76 -12.38 45.76 -4.55 -11.98 44.99 -5.80 2 0 19.17-999 ?-999 ?-999 ? C2 EDO A 88 mVAL~B 52 -14.11 47.28 -5.35 -14.61 46.42 -5.45 -14.72 49.47 -4.39 -14.31 50.62 -4.42 -14.67 48.60 -5.66 -16.07 48.52 -6.30 3 0 17.93-999 ?-999 ?-999 ? C2 EDO A 88 mGLY~B 53 -15.20 48.92 -3.28 -15.48 47.96 -3.37 -13.96 50.13 -1.54 -13.78 51.28 -1.19 -15.31 49.67 -2.05-999.99-999.99-999.99 1 0 14.25-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~B 54 -13.02 49.20 -1.52 -13.31 48.30 -1.86 -10.95 50.56 -1.88 -10.30 51.45 -1.30 -11.67 49.48 -1.06 -10.88 48.18 -1.08 3 0 15.50-999 ?-999 ?-999 ? C2 EDO A 88 mLYS~B 55 -11.07 50.48 -3.20 -11.62 49.71 -3.53 -11.04 52.84 -4.00 -10.33 53.84 -4.07 -10.41 51.47 -4.09 -10.35 50.99 -5.55 2 0 18.00-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~B 56 -12.36 52.90 -3.86 -12.81 52.00 -3.91 -12.72 54.83 -2.35 -12.50 56.03 -2.29 -13.09 54.16 -3.65 -14.60 53.94 -3.57 3 0 15.81-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~B 57 -12.77 54.05 -1.27 -13.07 53.12 -1.46 -10.94 54.99 0.12 -10.63 56.03 0.67 -12.41 54.55 0.06 -12.75 53.45 1.09 3 0 13.25-999 ?-999 ?-999 ? C2 EDO A 88 mGLY~B 58 -10.06 54.18 -0.46 -10.47 53.36 -0.86 -8.30 55.75 -1.24 -7.40 56.49 -0.86 -8.62 54.48 -0.50-999.99-999.99-999.99 1 0 16.42-999 ?-999 ?-999 ? C2 EDO A 88 mGLU~B 59 -9.06 56.02 -2.31 -9.75 55.33 -2.53 -9.19 58.49 -2.23 -8.40 59.43 -2.22 -8.88 57.24 -3.08 -9.72 57.22 -4.35 2 0 17.85-999 ?-999 ?-999 ? O1 EDO A 88 mVAL~B 60 -10.31 58.48 -1.53 -10.87 57.67 -1.66 -9.64 59.77 0.50 -9.30 60.88 0.87 -10.66 59.60 -0.63 -12.06 59.44 -0.02 3 0 15.06-999 ?-999 ?-999 ? O1 EDO A 88 mMETB 61 -9.16 58.66 1.05 -9.56 57.82 0.70 -6.84 59.31 1.58 -6.21 60.08 2.30 -8.14 58.69 2.09 -7.84 57.28 2.58 2 0 15.19-999 ?-999 ?-999 ? O1 EDO A 88 mMETB 62 -6.42 58.95 0.37 -6.97 58.24 -0.06 -5.44 61.05 -0.50 -4.50 61.79 -0.37 -5.24 59.55 -0.23 -4.81 58.81 -1.49 2 0 18.95-999 ?-999 ?-999 ? O1 EDO A 88 mGLN~B 63 -6.64 61.48 -0.86 -7.31 60.75 -1.02 -6.95 63.64 0.39 -6.56 64.78 0.49 -6.94 62.92 -0.98 -8.28 63.16 -1.65 2 0 18.77-999 ?-999 ?-999 ? O1 EDO A 88 mGLN~B 64 -7.41 62.94 1.43 -7.61 61.99 1.19 -6.63 62.85 3.80 -6.98 62.59 4.93 -7.59 63.50 2.78 -9.06 63.28 3.19 2 0 16.52-999 ?-999 ?-999 ? O1 EDO A 88 mARG.B 65 -5.39 62.65 3.38 -5.23 63.06 2.48 -4.08 62.42 5.57 -3.96 61.64 6.52 -4.36 61.90 4.14 -3.07 61.91 3.31 2 0 18.27-999 ?-999 ?-999 ? O1 EDO A 88 mLYS.B 66 -3.98 63.74 5.71 -4.08 64.24 4.85 -5.03 64.64 7.82 -4.96 65.16 8.93 -3.74 64.38 7.01 -2.96 65.69 6.81 2 0 18.95-999 ?-999 ?-999 ? O1 EDO A 88 mHIS~B 67 -6.20 64.29 7.27 -6.10 63.89 6.35 -7.47 63.70 9.28 -6.92 62.58 9.33 -7.48 64.48 7.94 -8.62 63.99 7.03 3 0 15.51-999 ?-999 ?-999 ? O1 EDO A 88 mPRO~B 68 -7.99 64.31 10.37 -8.33 65.23 10.21 -8.77 62.29 11.73 -8.34 61.38 12.46 -8.04 63.64 11.69 -8.78 64.66 12.56 3 0 14.58-999 ?-999 ?-999 ? O1 EDO A 88 mLEU~B 69 -9.84 62.16 10.95 -10.10 63.01 10.49 -9.71 59.72 10.26 -10.03 58.57 10.56 -10.56 60.89 10.80 -11.80 61.06 9.89 3 0 11.09-999 ?-999 ?-999 ? O1 EDO A 88 mPHE~B 70 -8.64 60.02 9.51 -8.47 61.01 9.45 -6.39 58.82 9.31 -5.77 57.82 8.98 -7.81 59.01 8.82 -7.66 59.39 7.34 3 0 13.35-999 ?-999 ?-999 ? O1 EDO A 88 mLYS~B 71 -5.88 59.78 10.07 -6.57 60.44 10.38 -3.99 58.61 11.18 -3.01 57.98 10.78 -4.46 59.86 10.42 -4.16 61.14 11.23 2 0 16.74-999 ?-999 ?-999 ? O1 EDO A 88 mGLU~B 72 -4.71 58.26 12.24 -5.47 58.88 12.44 -4.70 55.75 12.35 -4.16 54.74 12.74 -4.41 57.08 13.04 -5.17 57.12 14.35 2 0 16.83-999 ?-999 ?-999 ? O1 EDO A 88 mPHE~B 73 -5.56 55.76 11.34 -5.90 56.67 11.12 -4.99 54.21 9.51 -5.09 53.11 8.96 -5.96 54.56 10.62 -7.36 54.78 10.03 3 0 15.23-999 ?-999 ?-999 ? O1 EDO A 88 mSER~B 74 -4.04 55.09 9.21 -3.99 55.88 9.82 -2.18 53.74 8.24 -2.03 52.96 7.32 -3.17 54.89 8.06 -2.46 56.19 7.66 2 0 18.05-999 ?-999 ?-999 ? O1 EDO A 88 mALA~B 75 -1.52 53.62 9.40 -1.69 54.35 10.05 -1.36 51.12 9.51 -0.90 50.24 8.79 -0.62 52.47 9.64 0.12 52.57 11.00 2 0 20.88-999 ?-999 ?-999 ? O1 EDO A 88 mPRO~B 76 -2.49 50.93 10.25 -2.71 51.67 10.89 -3.82 49.47 8.66 -3.82 48.33 8.20 -3.31 49.73 10.09 -4.50 49.99 11.03 3 0 18.80-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~B 77 -4.26 50.53 7.98 -4.23 51.39 8.48 -3.61 50.08 5.64 -3.82 49.30 4.75 -4.74 50.42 6.62 -5.47 51.69 6.20 3 0 17.52-999 ?-999 ?-999 ? C2 EDO A 88 mARG~B 78 -2.41 50.63 5.83 -2.37 51.29 6.58 -0.87 48.82 5.14 -0.62 48.15 4.14 -1.29 50.27 4.97 -0.09 51.21 5.15 2 0 21.18-999 ?-999 ?-999 ? C2 EDO A 88 mALA~B 79 -0.82 48.33 6.37 -0.99 49.02 7.07 -1.59 46.02 6.04 -1.28 44.95 5.53 -0.54 46.92 6.65 -0.43 46.67 8.18 2 0 22.52-999 ?-999 ?-999 ? C2 EDO A 88 mPHE~B 80 -2.85 46.46 6.08 -2.96 47.32 6.56 -3.76 45.63 3.94 -3.83 44.54 3.38 -3.94 45.72 5.46 -5.27 46.37 5.82 3 0 20.14-999 ?-999 ?-999 ? C2 EDO A 88 mMETB 81 -3.49 46.76 3.30 -3.48 47.57 3.88 -2.06 45.92 1.42 -2.11 45.22 0.41 -3.24 46.80 1.85 -2.96 48.23 1.39 2 0 21.37-999 ?-999 ?-999 ? C2 EDO A 88 mMETB 82 -1.01 45.96 2.22 -1.11 46.58 2.99 -0.15 43.67 2.08 0.30 42.87 1.25 0.17 45.16 1.96 1.25 45.52 2.97 2 0 24.88-999 ?-999 ?-999 ? C2 EDO A 88 mASN~B 83 -0.86 43.30 3.14 -1.10 44.05 3.76 -2.19 41.40 2.30 -2.08 40.25 1.92 -1.25 41.91 3.38 -1.80 41.72 4.79 2 0 24.75-999 ?-999 ?-999 ? C2 EDO A 88 mLEU~B 84 -3.08 42.24 1.79 -3.10 43.13 2.24 -3.16 41.51 -0.61 -3.53 40.58 -1.30 -3.95 41.88 0.65 -4.93 43.00 0.29 3 0 23.54-999 ?-999 ?-999 ? C2 EDO A 88 mLYS~B 85 -2.10 42.25 -0.91 -1.95 43.02 -0.28 -0.57 40.57 -1.97 -0.33 39.94 -2.99 -1.24 41.95 -2.07 -0.21 43.06 -2.28 2 0 26.66-999 ?-999 ?-999 ? C2 EDO A 88 mLYS~B 86 -0.29 40.11 -0.75 -0.47 40.77 -0.02 -0.86 37.64 -0.67 -0.51 36.47 -0.86 0.22 38.74 -0.51 0.85 38.65 0.88 2 0 28.81-999 ?-999 ?-999 ? C2 EDO A 88 mGLN~B 87 -2.14 38.00 -0.57 -2.27 38.97 -0.36 -3.45 36.71 -2.23 -3.89 37.55 -3.02 -3.25 37.04 -0.74 -4.56 37.60 -0.15 2 0 27.46-999 ?-999 ?-999 ? C2 EDO A 88